tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate

C40H53N3O5S — CID 5479366

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCSCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C40H53N3O5S/c1-40(2,3)48-39(47)41-34(25-29-10-5-4-6-11-29)35(44)27-32(38(46)42-37-33-14-8-7-13-31(33)26-36(37)45)24-30-17-15-28(16-18-30)12-9-19-43-20-22-49-23-21-43/h4-8,10-11,13-18,32,34-37,44-45H,9,12,19-27H2,1-3H3,(H,41,47)(H,42,46)/t32-,34+,35+,36-,37+/m1/s1
InChIKeyNQCMSKALNPHQKN-VCPMIQRASA-N
MW687.95 g/mol
LogP5.49
Rot. Bonds14

About tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate (PubChem CID 5479366) has the molecular formula C40H53N3O5S and a molecular weight of 687.95 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate
PubChem CID5479366
Molecular FormulaC40H53N3O5S
Molecular Weight687.95 g/mol
Exact Mass687.37
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCSCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C40H53N3O5S/c1-40(2,3)48-39(47)41-34(25-29-10-5-4-6-11-29)35(44)27-32(38(46)42-37-33-14-8-7-13-31(33)26-36(37)45)24-30-17-15-28(16-18-30)12-9-19-43-20-22-49-23-21-43/h4-8,10-11,13-18,32,34-37,44-45H,9,12,19-27H2,1-3H3,(H,41,47)(H,42,46)/t32-,34+,35+,36-,37+/m1/s1
InChIKeyNQCMSKALNPHQKN-VCPMIQRASA-N
XLogP5.49
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.95
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate (CID 5479366) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCSCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate?
The InChIKey is NQCMSKALNPHQKN-VCPMIQRASA-N. The full InChI is InChI=1S/C40H53N3O5S/c1-40(2,3)48-39(47)41-34(25-29-10-5-4-6-11-29)35(44)27-32(38(46)42-37-33-14-8-7-13-31(33)26-36(37)45)24-30-17-15-28(16-18-30)12-9-19-43-20-22-49-23-21-43/h4-8,10-11,13-18,32,34-37,44-45H,9,12,19-27H2,1-3H3,(H,41,47)(H,42,46)/t32-,34+,35+,36-,37+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate has a molecular weight of 687.95 g/mol, XLogP of 5.49, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate is sourced from PubChem (CID 5479366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).